The continuous fast multipole method

Ab initio molecular orbital theory

Warren J. Hehre · Accounts of Chemical Research · 1976 · 7.9K citations

Natural Sciences, Chemistry, Computational Chemistry +5

Self-Consistent Molecular-Orbital Methods. I. Use of Gaussian Expansions of Slater-Type Atomic Orbitals

Warren J. Hehre, R. F. Stewart, John A. Pople · The Journal of Chemical Physics · 1969 · 4.2K citations

Natural Sciences, Chemistry, Physics +17

Rapid solution of integral equations of classical potential theory

Vladimir Rokhlin · Journal of Computational Physics · 1985 · 1.4K citations

Natural Sciences, Mathematics, Physics +11

Direct calculation of electron density in density-functional theory

Weitao Yang · Physical Review Letters · 1991 · 1.1K citations

Natural Sciences, Chemistry, Physics +17

Efficient recursive computation of molecular integrals over Cartesian Gaussian functions

S. Obara, A. Saika · The Journal of Chemical Physics · 1986 · 701 citations

Natural Sciences, Chemistry, Physics +13